tert-butyl N-[2-[26-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,15-dioxo-20,23-dioxa-3,7,10,14,17,26,32-heptazatetracyclo[14.10.5.27,10.127,31]tetratriaconta-27,29,31-trien-17-yl]-2-oxoethyl]carbamate

C39H63N9O10 — CID 177476200

IUPACtert-butyl N-[2-[26-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,15-dioxo-20,23-dioxa-3,7,10,14,17,26,32-heptazatetracyclo[14.10.5.27,10.127,31]tetratriaconta-27,29,31-trien-17-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCOCCOCCN(C(=O)CNC(=O)OC(C)(C)C)C2C(=O)NCCCN3CCN(CCCNC(=O)C1c1cccc2n1)CC3
InChIInChI=1S/C39H63N9O10/c1-38(2,3)57-36(53)42-26-30(49)47-20-22-55-24-25-56-23-21-48(31(50)27-43-37(54)58-39(4,5)6)33-29-11-7-10-28(44-29)32(47)34(51)40-12-8-14-45-16-18-46(19-17-45)15-9-13-41-35(33)52/h7,10-11,32-33H,8-9,12-27H2,1-6H3,(H,40,51)(H,41,52)(H,42,53)(H,43,54)
InChIKeyUCWZKNVQFOSBCO-UHFFFAOYSA-N
MW817.99 g/mol
LogP0.56
Rot. Bonds4

About tert-butyl N-[2-[26-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,15-dioxo-20,23-dioxa-3,7,10,14,17,26,32-heptazatetracyclo[14.10.5.27,10.127,31]tetratriaconta-27,29,31-trien-17-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[26-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,15-dioxo-20,23-dioxa-3,7,10,14,17,26,32-heptazatetracyclo[14.10.5.27,10.127,31]tetratriaconta-27,29,31-trien-17-yl]-2-oxoethyl]carbamate (PubChem CID 177476200) has the molecular formula C39H63N9O10 and a molecular weight of 817.99 g/mol. Its IUPAC name is tert-butyl N-[2-[26-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,15-dioxo-20,23-dioxa-3,7,10,14,17,26,32-heptazatetracyclo[14.10.5.27,10.127,31]tetratriaconta-27,29,31-trien-17-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[26-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,15-dioxo-20,23-dioxa-3,7,10,14,17,26,32-heptazatetracyclo[14.10.5.27,10.127,31]tetratriaconta-27,29,31-trien-17-yl]-2-oxoethyl]carbamate
PubChem CID177476200
Molecular FormulaC39H63N9O10
Molecular Weight817.99 g/mol
Exact Mass817.47
IUPAC Nametert-butyl N-[2-[26-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,15-dioxo-20,23-dioxa-3,7,10,14,17,26,32-heptazatetracyclo[14.10.5.27,10.127,31]tetratriaconta-27,29,31-trien-17-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCOCCOCCN(C(=O)CNC(=O)OC(C)(C)C)C2C(=O)NCCCN3CCN(CCCNC(=O)C1c1cccc2n1)CC3
InChIInChI=1S/C39H63N9O10/c1-38(2,3)57-36(53)42-26-30(49)47-20-22-55-24-25-56-23-21-48(31(50)27-43-37(54)58-39(4,5)6)33-29-11-7-10-28(44-29)32(47)34(51)40-12-8-14-45-16-18-46(19-17-45)15-9-13-41-35(33)52/h7,10-11,32-33H,8-9,12-27H2,1-6H3,(H,40,51)(H,41,52)(H,42,53)(H,43,54)
InChIKeyUCWZKNVQFOSBCO-UHFFFAOYSA-N
XLogP0.56
TPSA213.31 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.99
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[2-[26-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,15-dioxo-20,23-dioxa-3,7,10,14,17,26,32-heptazatetracyclo[14.10.5.27,10.127,31]tetratriaconta-27,29,31-trien-17-yl]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[26-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,15-dioxo-20,23-dioxa-3,7,10,14,17,26,32-heptazatetracyclo[14.10.5.27,10.127,31]tetratriaconta-27,29,31-trien-17-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[26-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,15-dioxo-20,23-dioxa-3,7,10,14,17,26,32-heptazatetracyclo[14.10.5.27,10.127,31]tetratriaconta-27,29,31-trien-17-yl]-2-oxoethyl]carbamate (CID 177476200) is tert-butyl N-[2-[26-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,15-dioxo-20,23-dioxa-3,7,10,14,17,26,32-heptazatetracyclo[14.10.5.27,10.127,31]tetratriaconta-27,29,31-trien-17-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[26-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,15-dioxo-20,23-dioxa-3,7,10,14,17,26,32-heptazatetracyclo[14.10.5.27,10.127,31]tetratriaconta-27,29,31-trien-17-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[26-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,15-dioxo-20,23-dioxa-3,7,10,14,17,26,32-heptazatetracyclo[14.10.5.27,10.127,31]tetratriaconta-27,29,31-trien-17-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCOCCOCCN(C(=O)CNC(=O)OC(C)(C)C)C2C(=O)NCCCN3CCN(CCCNC(=O)C1c1cccc2n1)CC3.
What is the InChIKey of tert-butyl N-[2-[26-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,15-dioxo-20,23-dioxa-3,7,10,14,17,26,32-heptazatetracyclo[14.10.5.27,10.127,31]tetratriaconta-27,29,31-trien-17-yl]-2-oxoethyl]carbamate?
The InChIKey is UCWZKNVQFOSBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63N9O10/c1-38(2,3)57-36(53)42-26-30(49)47-20-22-55-24-25-56-23-21-48(31(50)27-43-37(54)58-39(4,5)6)33-29-11-7-10-28(44-29)32(47)34(51)40-12-8-14-45-16-18-46(19-17-45)15-9-13-41-35(33)52/h7,10-11,32-33H,8-9,12-27H2,1-6H3,(H,40,51)(H,41,52)(H,42,53)(H,43,54).
What are the key properties of tert-butyl N-[2-[26-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,15-dioxo-20,23-dioxa-3,7,10,14,17,26,32-heptazatetracyclo[14.10.5.27,10.127,31]tetratriaconta-27,29,31-trien-17-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[26-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,15-dioxo-20,23-dioxa-3,7,10,14,17,26,32-heptazatetracyclo[14.10.5.27,10.127,31]tetratriaconta-27,29,31-trien-17-yl]-2-oxoethyl]carbamate has a molecular weight of 817.99 g/mol, XLogP of 0.56, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[26-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,15-dioxo-20,23-dioxa-3,7,10,14,17,26,32-heptazatetracyclo[14.10.5.27,10.127,31]tetratriaconta-27,29,31-trien-17-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 177476200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).